CID 9634687

4-((4-methylbenzyl)oxy)benzaldehyde n-(4-fluorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C22H20FN3OS
SMILES
CC1=CC=C(C=C1)COC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C22H20FN3OS/c1-16-2-4-18(5-3-16)15-27-21-12-6-17(7-13-21)14-24-26-22(28)25-20-10-8-19(23)9-11-20/h2-14H,15H2,1H3,(H2,25,26,28)/b24-14+
InChIKey
QWULSRLNXWONLE-ZVHZXABRSA-N
Compound name
1-(4-fluorophenyl)-3-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.1311 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13838 192.2
[M+Na]+ 416.12032 204.7
[M+NH4]+ 411.16492 199.6
[M+K]+ 432.09426 193.5
[M-H]- 392.12382 199.4
[M+Na-2H]- 414.10577 202.5
[M]+ 393.13055 196.4
[M]- 393.13165 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.